2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

C30H36F2N4O3 — CID 70982709

IUPAC2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)OCC(C)C)CC3)nc2)c1
InChIInChI=1S/C30H36F2N4O3/c1-18(2)17-39-29(37)20-5-8-23(9-6-20)30(4,38)25-10-7-22(16-34-25)24-13-19(3)14-27(35-24)36-26-15-21(28(31)32)11-12-33-26/h7,10-16,18,20,23,28,38H,5-6,8-9,17H2,1-4H3,(H,33,35,36)
InChIKeyQLJZSRZEVQUVOH-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.74
Rot. Bonds9

About 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 70982709) has the molecular formula C30H36F2N4O3 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID70982709
Molecular FormulaC30H36F2N4O3
Molecular Weight538.64 g/mol
Exact Mass538.28
IUPAC Name2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)OCC(C)C)CC3)nc2)c1
InChIInChI=1S/C30H36F2N4O3/c1-18(2)17-39-29(37)20-5-8-23(9-6-20)30(4,38)25-10-7-22(16-34-25)24-13-19(3)14-27(35-24)36-26-15-21(28(31)32)11-12-33-26/h7,10-16,18,20,23,28,38H,5-6,8-9,17H2,1-4H3,(H,33,35,36)
InChIKeyQLJZSRZEVQUVOH-UHFFFAOYSA-N
XLogP6.74
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

CID 166627311
CID 166627311
CID 52945186
CID 52945186
CID 70675839
CID 70675839
CID 70982532
CID 70982532
CID 70982609
CID 70982609
CID 70982668
CID 70982668
CID 70983734
CID 70983734
CID 70984661
CID 70984661
CID 71003400
CID 71003400
CID 71003584
CID 71003584
CID 71115368
CID 71115368
CID 71467949
CID 71467949

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 70982709) is 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)OCC(C)C)CC3)nc2)c1.
What is the InChIKey of 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is QLJZSRZEVQUVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O3/c1-18(2)17-39-29(37)20-5-8-23(9-6-20)30(4,38)25-10-7-22(16-34-25)24-13-19(3)14-27(35-24)36-26-15-21(28(31)32)11-12-33-26/h7,10-16,18,20,23,28,38H,5-6,8-9,17H2,1-4H3,(H,33,35,36).
What are the key properties of 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 538.64 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70982709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).